[(1R,2R,3S,4R,6S,7R,8S,9S,10R,14R)-3-azanyl-7-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-13-ethyl-2,4,6,8,10,14-hexamethyl-6-oxidanyl-11,16-bis(oxidanylidene)-12,15,17-trioxabicyclo[12.3.0]heptadecan-9-yl] 3-methylsulfanyl-2-phenyl-propanoate

Systemtic Name: [(1R,2R,3S,4R,6S,7R,8S,9S,10R,14R)-3-azanyl-7-[(2S,3R,4S,6R)-4-(dimethylamino)-6-methyl-3-oxidanyl-oxan-2-yl]oxy-13-ethyl-2,4,6,8,10,14-hexamethyl-6-oxidanyl-11,16-bis(oxidanylidene)-12,15,17-trioxabicyclo[12.3.0]heptadecan-9-yl] 3-methylsulfanyl-2-phenyl-propanoate Openeye Name: [(1R,2R,3S,4R,6S,7R,8S,9S,10R,14R)-3-amino-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-6-hydroxy-2,4,6,8,10,14-hexamethyl-11,16-dioxo-12,15,17-trioxabicyclo[12.3.0]heptadecan-9-yl] 3-methylsulfanyl-2-phenyl-propanoate CAS Name: 3-(methylthio)-2-phenylpropanoic acid [(1R,2R,3S,4R,6S,7R,8S,9S,10R,14R)-3-amino-7-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-oxanyl]oxy]-13-ethyl-6-hydroxy-2,4,6,8,10,14-hexamethyl-11,16-dioxo-12,15,17-trioxabicyclo[12.3.0]heptadecan-9-yl] ester IUPAC Name: [(1R,2R,3S,4R,6S,7R,8S,9S,10R,14R)-3-amino-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-6-hydroxy-2,4,6,8,10,14-hexamethyl-11,16-dioxo-12,15,17-trioxabicyclo[12.3.0]heptadecan-9-yl] 3-methylsulfanyl-2-phenylpropanoate Traditional Name: 3-(methylthio)-2-phenyl-propionic acid [(1R,2R,3S,4R,6S,7R,8S,9S,10R,14R)-3-amino-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-6-hydroxy-11,16-diketo-2,4,6,8,10,14-hexamethyl-12,15,17-trioxabicyclo[12.3.0]heptadecan-9-yl] ester Formula: C40H64N2O11S MolecularWeight: 781.00796

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Descriptors Computed from Structure

Canonical SMILES:

CCC1C2(C(C(C(C(CC(C(C(C(C(C(=O)O1)C)OC(=O)C(CSC)C3=CC=CC=C3)C)OC4C(C(CC(O4)C)N(C)C)O)(C)O)C)N)C)OC(=O)O2)C

Isomeric SMILES

CCC1[C@@]2([C@@H]([C@@H]([C@H]([C@@H](C[C@]([C@@H]([C@H]([C@@H]([C@H](C(=O)O1)C)OC(=O)C(CSC)C3=CC=CC=C3)C)O[C@H]4[C@@H]([C@H](C[C@H](O4)C)N(C)C)O)(C)O)C)N)C)OC(=O)O2)C

InChI

InChI=1S/C40H64N2O11S/c1-12-29-40(8)34(52-38(46)53-40)23(4)30(41)21(2)19-39(7,47)33(51-37-31(43)28(42(9)10)18-22(3)48-37)24(5)32(25(6)35(44)49-29)50-36(45)27(20-54-11)26-16-14-13-15-17-26/h13-17,21-25,27-34,37,43,47H,12,18-20,41H2,1-11H3/t21-,22-,23-,24+,25-,27?,28+,29?,30+,31-,32+,33-,34-,37+,39+,40-/m1/s1